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Halide Perovskites: Advanced Photovoltaic Materials Empowered by a Unique Bonding Mechanism
- 1.0547512 - ÚFCH JH 2023 RIV DE eng J - Článek v odborném periodiku
Wuttig, M. - Shön, C. - F. - Schumacher, M. - Robertson, J. - Golub, Pavlo - Bousquet, E. - Gatti, C. - Raty, J. - Y.
Halide Perovskites: Advanced Photovoltaic Materials Empowered by a Unique Bonding Mechanism.
Advanced Functional Materials. Roč. 32, č. 2 (2022), č. článku 2110166. ISSN 1616-301X. E-ISSN 1616-3028
Institucionální podpora: RVO:61388955
Klíčová slova: total-energy calculations * electron * localization * efficiency * lengths * cells * pair * effective mass * halide perovskites * metavalent bonding * optical absorption * photovoltaics
Obor OECD: Physical chemistry
Impakt faktor: 19, rok: 2022
Způsob publikování: Open access
Outstanding photovoltaic (PV) materials combine a set of advantageous properties including large optical absorption and high charge carrier mobility, facilitated by small effective masses. Halide perovskites (ABX(3), where X = I, Br, or Cl) are among the most promising PV materials. Their optoelectronic properties are governed by the B-X bond, which is responsible for the pronounced optical absorption and the small effective masses of the charge carriers. These properties are frequently attributed to the ns(2) configuration of the B atom, i.e., Pb 6s(2) or Sn 5s(2) (´´lone-pair´´) states. The analysis of the PV properties in conjunction with a quantum-chemical bond analysis reveals a different scenario. The B-X bond differs significantly from ionic, metallic, or conventional 2c-2e covalent bonds. Instead it is better regarded as metavalent, since it shares about one p-electron between adjacent atoms. The resulting sigma-bond, formally a 2c-1e bond, is half-filled, causing pronounced optical absorption. Electron transfer between B and X atoms and lattice distortions open a moderate bandgap resulting in charge carriers with small effective masses. Hence, metavalent bonding explains favorable PV properties of halide perovskites, as summarized in a map for different bond types, which provides a blueprint to design PV materials.
Trvalý link: http://hdl.handle.net/11104/0323724
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